146152963
  -OEChem-06142410222D

 55 57  0     1  0  0  0  0  0999 V2000
    4.4839    1.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -3.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -2.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -0.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    1.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820    2.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -4.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -4.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500   -3.3475    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2160    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    3.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -3.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -3.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -5.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    5.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    6.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -1.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -2.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -2.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -1.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -0.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -0.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -0.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -0.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    2.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    2.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869   -3.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926    3.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2941    4.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -4.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -4.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260   -3.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    4.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    3.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -5.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -5.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -6.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -6.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -7.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -7.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -6.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    6.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  3  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAABgAAAHgAMAAAADSjBgwQDEAcYEABrGAMwNggAgAkAAKAhAAG4AACCSBIAiCAUAAAABwKQAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-piperazinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N6O2/c1-5-6-8-19(22-23-19)9-7-16(26)25-12-10-24(11-13-25)15(4)18-20-17(14(2)3)21-27-18/h1,14-15H,6-13H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VOHGZVSEJFPIAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
372.22737416

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=NOC(=N1)C(C)N2CCN(CC2)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=NOC(=N1)C(C)N2CCN(CC2)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
87.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.22737416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  19  3
2  20  8
2  8  8
7  20  8
7  22  8
8  22  8

$$$$
